2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide

C23H25ClFN5O4S — CID 10289409

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C23H25ClFN5O4S/c1-14-2-6-21(29-35(33,34)13-16-4-5-18(25)9-19(16)24)23(32)30(14)12-22(31)26-10-15-3-7-20-17(8-15)11-27-28-20/h2,4-6,9,11,15,29H,3,7-8,10,12-13H2,1H3,(H,26,31)(H,27,28)
InChIKeyBFDRDHUDXFZPSA-UHFFFAOYSA-N
MW522.00 g/mol
LogP2.54
Rot. Bonds8

About 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide

2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide (PubChem CID 10289409) has the molecular formula C23H25ClFN5O4S and a molecular weight of 522.00 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide
PubChem CID10289409
Molecular FormulaC23H25ClFN5O4S
Molecular Weight522.00 g/mol
Exact Mass521.13
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NCC1CCc2[nH]ncc2C1
InChIInChI=1S/C23H25ClFN5O4S/c1-14-2-6-21(29-35(33,34)13-16-4-5-18(25)9-19(16)24)23(32)30(14)12-22(31)26-10-15-3-7-20-17(8-15)11-27-28-20/h2,4-6,9,11,15,29H,3,7-8,10,12-13H2,1H3,(H,26,31)(H,27,28)
InChIKeyBFDRDHUDXFZPSA-UHFFFAOYSA-N
XLogP2.54
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide (CID 10289409) is 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide is Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NCC1CCc2[nH]ncc2C1.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide?
The InChIKey is BFDRDHUDXFZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4S/c1-14-2-6-21(29-35(33,34)13-16-4-5-18(25)9-19(16)24)23(32)30(14)12-22(31)26-10-15-3-7-20-17(8-15)11-27-28-20/h2,4-6,9,11,15,29H,3,7-8,10,12-13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide?
2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide has a molecular weight of 522.00 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)acetamide is sourced from PubChem (CID 10289409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).